[(2R,3R,4S,5R,6R)-3-hydroxy-6-[[(3R,5R,8R,9R,10S,13S,14R,17R)-17-[(2S)-2-hydroxy-6-methyl-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID: 163087375
Connections displayed (default: 10).
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| Topological Polar Surface Area | 343.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 77.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 28.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-3-hydroxy-6-[[(3R,5R,8R,9R,10S,13S,14R,17R)-17-[(2S)-2-hydroxy-6-methyl-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C55H92O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | COEHGCNHDOMMQQ-MISGRNBWSA-N |
| Fcsp3 | 0.9454545454545454 |
| Logs | -3.095 |
| Rotatable Bond Count | 17.0 |
| Logd | 2.588 |
| Compound Name | [(2R,3R,4S,5R,6R)-3-hydroxy-6-[[(3R,5R,8R,9R,10S,13S,14R,17R)-17-[(2S)-2-hydroxy-6-methyl-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1104.61 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1104.61 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1105.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.641977800000004 |
| Inchi | InChI=1S/C55H92O22/c1-25(2)11-10-17-55(68,24-71-48-43(66)41(64)38(61)31(21-56)73-48)29-14-19-53(8)28(29)12-13-34-52(7)18-16-35(51(5,6)33(52)15-20-54(34,53)9)75-50-46(77-49-44(67)40(63)36(59)26(3)72-49)45(39(62)32(74-50)23-69-27(4)57)76-47-42(65)37(60)30(58)22-70-47/h11,26,28-50,56,58-68H,10,12-24H2,1-9H3/t26-,28-,29+,30-,31-,32+,33-,34+,35+,36-,37+,38-,39+,40+,41+,42-,43-,44-,45-,46+,47+,48-,49+,50-,52+,53+,54+,55+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3CC[C@]4([C@H]5CC[C@H]6[C@@H](CC[C@]6([C@@]5(CC[C@H]4C3(C)C)C)C)[C@@](CCC=C(C)C)(CO[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O)O)C)COC(=O)C)O)O[C@@H]8[C@H]([C@@H]([C@H](CO8)O)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleostephus Myconis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dahlia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Synotis Alata (Plant) Rel Props:Source_db:cmaup_ingredients